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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for NH2CONH2 (Urea)
Species Name Level
NH2CONH2 Urea HF/6-31G*
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urea.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0110 0.1407 0.0000 1
2 O 0.0302 1.3403 0.0000 2
3 N 0.0302 -0.5932 1.1523 3
4 N 0.0302 -0.5932 -1.1523 4
5 H -0.1364 -0.0784 1.9866 5
6 H -0.2291 -1.5524 1.1606 6
7 H -0.1364 -0.0784 -1.9866 7
8 H -0.2291 -1.5524 -1.1606 8